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CAS 1415683-79-2 Hexanoic acid, 4-methyl-5-oxo-, sodium salt (1:1) molecular structure lightbox
CAS RN: 1415683-79-2

Hexanoic acid, 4-methyl-5-oxo-, sodium salt (1:1)

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Batchno.20250407 1mg Out of stock Inquiry
  • Product code: starshine_CAS1415683-79-2
  • Purity/Analytical Methods: >99.0%
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1415683-79-2 / sodium 4-methyl-5-oxohexanoate

Standard CAS: 1415683-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415683-79-2
Multi CAS
No
Molecular Formula
C7H11NaO3
Molecular Weight
166.150000
Exact Mass
166.060588
SMILES
CC(CCC(=O)[O-])C(=O)C.[Na+]
InChI
InChI=1S/C7H12O3.Na/c1-5(6(2)8)3-4-7(9)10;/h5H,3-4H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKey
QEQCTLAIARYMND-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
34.09
TPSA
57.2

LogP / Solubility

WLOGP
-3.25
MLOGP
-2.87
XLogP3
-3.25
Consensus LogP
-3.12
Log S (ESOL)
1.44
Class (ESOL)
Highly soluble
Log S (Ali)
1.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.48
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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